PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

Mo(VI)S2O2N2 (FINJOB)   4857 Mo(VI)S2O2N2 (FINJOB)

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    #  Species Formula
  4847 Mo(VI)F6 d0 (Geo)F6Mo
  4848 Molybdenum(VI) hexafluoride (Geo)F6Mo
  4849 Molybdenum(VI) hexafluorideF6Mo
  4850 Molybdenum(V) sulfide trifluorideF3SMo
  4851 Molybdenum(VI) sulfide tetrafluorideF4SMo
  4852 Bicyclopentadienyl dithioisopropyl molybdenumC16H24S2Mo
  4853 Bicyclopentadienyl dithiopropyl molybdenumC16H24S2Mo
  4854 Bicyclopentadienyl di(thio-n-butyl) molybdenumC18H28S2Mo
  4855 Bicyclopentadienyl di(thio-t-butyl) molybdenumC18H28S2Mo
  4856 Mo(VI)S2O2N2 (FINJOB) (Geo)C8H20N2O2S2Mo
  4857 Mo(VI)S2O2N2 (FINJOB) C8H20N2O2S2Mo
  4858 Mo(VI)S4(2-) (AMEHEF) (Geo)S4Mo
  4859 Mo(VI)S4(2-) (AMEHEF)S4Mo
  4860 Molybdenum(I) chloride (Geo)ClMo
  4861 Molybdenum(I) chlorideClMo
  4862 Bicyclopentadienyl molybdenum dichlorideC10H10Cl2Mo
  4863 mo(cp)2Cl2C10H10Cl2Mo
  4864 Molybdenum(VI) dichloride dioxideO2Cl2Mo
  4865 Molybdenum(VI) dioxide dichlorideO2Cl2Mo
  4866 Molybdenum dioxide dichloride (Geo)O2Cl2Mo
  4867 Mo(VI)O2Cl2N2 (AGANIF) (Geo)C10H8N2O2Cl2Mo


ΔHf: -152.1 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Mo(VI)S2O2N2 (FINJOB)
 H=-152.1 HR=PW91D
 Mo     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.43474289 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.43508615 +1  146.5552232 +1    0.0000000 +0     1     2     0
  O     1.70105016 +1   96.6853633 +1  126.3731139 +1     1     2     3
  O     1.69984968 +1  103.5426813 +1  104.8282633 +1     1     2     4
  N     2.38951898 +1   76.0464185 +1   85.9445838 +1     1     2     5
  N     2.42587654 +1   79.5575894 +1   85.9120988 +1     1     2     6
  C     1.84207429 +1  107.0075324 +1   43.1040696 +1     2     1     3
  C     1.51484986 +1  117.1723079 +1  -26.3780850 +1     6     1     2
  C     1.53093274 +1  108.5779826 +1  -73.6009206 +1     9     6     1
  C     1.54170431 +1  109.5363959 +1 -119.5353318 +1     9     6    10
  C     1.84201564 +1  103.1854527 +1   66.1484872 +1     3     1     2
  C     1.51187561 +1  120.8520824 +1 -158.7715976 +1     7     1     2
  C     1.53566012 +1  109.3173999 +1   96.8206942 +1    13     7     1
  C     1.54129190 +1  109.6024188 +1  119.3206702 +1    13     7    14
  H     1.10218445 +1  108.3595543 +1  -99.4763610 +1     8     2     1
  H     1.10642258 +1  106.7817343 +1 -114.4940613 +1     8     2    16
  H     1.09524941 +1  112.3458880 +1  -67.4553751 +1    10     9     6
  H     1.10532564 +1  112.0734746 +1  119.9700788 +1    10     9    18
  H     1.09565308 +1  111.4566065 +1  119.2181266 +1    10     9    19
  H     1.09563272 +1  111.8425011 +1   60.6705531 +1    11     9     6
  H     1.09753904 +1  110.6802943 +1  118.8320838 +1    11     9    21
  H     1.09416273 +1  112.4708910 +1  119.5818158 +1    11     9    22
  H     1.10502374 +1  106.9508480 +1 -168.6110661 +1    12     3     1
  H     1.10681315 +1  108.0837317 +1 -114.5577479 +1    12     3    24
  H     1.09876665 +1  110.6014815 +1  176.1582873 +1    14    13     7
  H     1.09522672 +1  112.5042858 +1  118.4158565 +1    14    13    26
  H     1.09491889 +1  112.2149926 +1  122.2858807 +1    14    13    27
  H     1.09678917 +1  111.0718156 +1  178.0153019 +1    15    13     7
  H     1.09708959 +1  112.0554406 +1 -119.2523511 +1    15    13    29
  H     1.09506021 +1  111.9718410 +1 -121.2022523 +1    15    13    30
  H     1.02872779 +1  103.7246250 +1 -120.8195577 +1     6     1     9
  H     1.02337834 +1  108.9599993 +1 -113.5440501 +1     6     1    32
  H     1.02167159 +1  112.2051471 +1  132.4122837 +1     7     1    13
  H     1.03250661 +1   96.0911354 +1  110.3315826 +1     7     1    34